benzyl N-[[4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate

C31H34N6O3 — CID 70655056

IUPACbenzyl N-[[4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
SMILESCN1CCN(Cc2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)OCc5ccccc5)cc4)[nH]n3)cc2)CC1
InChIInChI=1S/C31H34N6O3/c1-36-15-17-37(18-16-36)21-24-9-13-27(14-10-24)30(38)33-29-19-28(34-35-29)26-11-7-23(8-12-26)20-32-31(39)40-22-25-5-3-2-4-6-25/h2-14,19H,15-18,20-22H2,1H3,(H,32,39)(H2,33,34,35,38)
InChIKeyDBDOMJWNBDLGSW-UHFFFAOYSA-N
MW538.65 g/mol
LogP4.50
Rot. Bonds9

About benzyl N-[[4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate

benzyl N-[[4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate (PubChem CID 70655056) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is benzyl N-[[4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
PubChem CID70655056
Molecular FormulaC31H34N6O3
Molecular Weight538.65 g/mol
Exact Mass538.27
IUPAC Namebenzyl N-[[4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate
SMILESCN1CCN(Cc2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)OCc5ccccc5)cc4)[nH]n3)cc2)CC1
InChIInChI=1S/C31H34N6O3/c1-36-15-17-37(18-16-36)21-24-9-13-27(14-10-24)30(38)33-29-19-28(34-35-29)26-11-7-23(8-12-26)20-32-31(39)40-22-25-5-3-2-4-6-25/h2-14,19H,15-18,20-22H2,1H3,(H,32,39)(H2,33,34,35,38)
InChIKeyDBDOMJWNBDLGSW-UHFFFAOYSA-N
XLogP4.50
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze benzyl N-[[4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate with MolForge

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Related Compounds

benzyl 3-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate
CID 158697985
N-[5-[4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 70654775
benzyl-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamic acid
CID 70654869
benzyl N-[[4-(pyridin-2-ylcarbamoyl)phenyl]methyl]carbamate
CID 66870491
benzyl 3-[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]propanoate
CID 158697987
phenyl N-[4-[3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]carbamate
CID 70654499
benzyl N-[[4-(methylcarbamoyl)phenyl]methyl]carbamate
CID 1480002
N-(2-hydroxy-5-phenylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 59627322
4-(phenylmethoxycarbonylaminomethyl)benzoic acid
CID 1479997
(4-methylpiperazin-1-yl)methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 22668103
benzyl-[[4-[3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamic acid
CID 70655071
N-[5-[4-[[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]methyl]phenyl]-1H-pyrazol-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide
CID 70654560

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
The IUPAC name of benzyl N-[[4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate (CID 70655056) is benzyl N-[[4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
The canonical SMILES for benzyl N-[[4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate is CN1CCN(Cc2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)OCc5ccccc5)cc4)[nH]n3)cc2)CC1.
What is the InChIKey of benzyl N-[[4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
The InChIKey is DBDOMJWNBDLGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O3/c1-36-15-17-37(18-16-36)21-24-9-13-27(14-10-24)30(38)33-29-19-28(34-35-29)26-11-7-23(8-12-26)20-32-31(39)40-22-25-5-3-2-4-6-25/h2-14,19H,15-18,20-22H2,1H3,(H,32,39)(H2,33,34,35,38).
What are the key properties of benzyl N-[[4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate?
benzyl N-[[4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate has a molecular weight of 538.65 g/mol, XLogP of 4.50, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[4-[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-pyrazol-5-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 70655056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).